NbNiO4
Alexandria ALEXAlex-ID: agm002173597 · Space group: I4_1md (#109)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC4_22_spg109
Nb2Ni4O9 Nb2NiO6 NiO8
2018-06-15 15:00:09
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002173597).
Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620
@article{Cavignac2026Alexandria,
author = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
and Marques, Miguel A. L.},
title = {{AI}-Driven expansion and application of the {A}lexandria database},
journal = {Journal of Physics: Materials},
year = {2026},
volume = {9},
number = {2},
pages = {025014},
doi = {10.1088/2515-7639/ae6620},
url = {https://doi.org/10.1088/2515-7639/ae6620}
}
3D Crystal Structure Rendering
Loading 3D structure…
# CIF generated by HEAS from Alexandria entry agm002173597
data_agm002173597
_cell_length_a 5.61459
_cell_length_b 5.61459
_cell_length_c 5.61391
_cell_angle_alpha 106.33755
_cell_angle_beta 106.33755
_cell_angle_gamma 115.94342
_cell_volume 134.90685
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ni1 Ni 0.74936 0.24931 0.49999 1.00000
Ni2 Ni 0.99931 0.99936 0.99999 1.00000
Nb1 Nb 0.24600 0.74603 0.50014 1.00000
Nb2 Nb 0.49603 0.49600 0.00014 1.00000
O1 O 0.95259 0.75603 0.19670 1.00000
O2 O 0.43577 0.24641 0.18941 1.00000
O3 O 0.50584 0.80925 0.30325 1.00000
O4 O 0.99634 0.30706 0.31051 1.00000
O5 O 0.99641 0.68577 0.68941 1.00000
O6 O 0.50603 0.20259 0.69670 1.00000
O7 O 0.55925 0.75584 0.80325 1.00000
O8 O 0.05706 0.24634 0.81051 1.00000
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